MMsINC Database Search


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MMsINC code: MMs01655334

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C19H19N3O2/c1-2-21(12-15-8-4-3-5-9-15)18(23)13-22-14-20-17-11-7-6-10-16(17)19(22)24/h3-11,14H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7988 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.14343	SlogP: 3.1173	Reactive groups: 0

Topological Properties
Globularity: 0.0682051	Sterimol/B1: 2.23921	Sterimol/B2: 3.38476	Sterimol/B3: 3.81334
Sterimol/B4: 8.92271	Sterimol/L: 16.5234

Surface and Volume Properties
Accessible surface: 567.746	Positive charged surface: 346.247	Negative charged surface: 221.499	Volume: 318.75
Hydrophobic surface: 456.813	Hydrophilic surface: 110.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.